6-nitro-4-[4-(phenylcarbamoyl)anilino]cinnoline-3-carboxamide

C22H16N6O4 — CID 11962985

IUPAC6-nitro-4-[4-(phenylcarbamoyl)anilino]cinnoline-3-carboxamide
SMILESNC(=O)c1nnc2ccc([N+](=O)[O-])cc2c1Nc1ccc(C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H16N6O4/c23-21(29)20-19(17-12-16(28(31)32)10-11-18(17)26-27-20)24-15-8-6-13(7-9-15)22(30)25-14-4-2-1-3-5-14/h1-12H,(H2,23,29)(H,24,26)(H,25,30)
InChIKeyGCEUGFLYSDPONO-UHFFFAOYSA-N
MW428.41 g/mol
LogP3.63
Rot. Bonds6

About 6-nitro-4-[4-(phenylcarbamoyl)anilino]cinnoline-3-carboxamide

6-nitro-4-[4-(phenylcarbamoyl)anilino]cinnoline-3-carboxamide (PubChem CID 11962985) has the molecular formula C22H16N6O4 and a molecular weight of 428.41 g/mol. Its IUPAC name is 6-nitro-4-[4-(phenylcarbamoyl)anilino]cinnoline-3-carboxamide.

Molecular Properties

Compound Name6-nitro-4-[4-(phenylcarbamoyl)anilino]cinnoline-3-carboxamide
PubChem CID11962985
Molecular FormulaC22H16N6O4
Molecular Weight428.41 g/mol
Exact Mass428.12
IUPAC Name6-nitro-4-[4-(phenylcarbamoyl)anilino]cinnoline-3-carboxamide
SMILESNC(=O)c1nnc2ccc([N+](=O)[O-])cc2c1Nc1ccc(C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H16N6O4/c23-21(29)20-19(17-12-16(28(31)32)10-11-18(17)26-27-20)24-15-8-6-13(7-9-15)22(30)25-14-4-2-1-3-5-14/h1-12H,(H2,23,29)(H,24,26)(H,25,30)
InChIKeyGCEUGFLYSDPONO-UHFFFAOYSA-N
XLogP3.63
TPSA153.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 143334186
N-[4-(3-nitrophenyl)phenyl]benzamide
CID 173440643
N-(2-aminophenyl)-4-[(6-nitroquinazolin-4-yl)amino]benzamide
CID 71470924
N-(4-anilinophenyl)-4-benzamidobenzamide
CID 52560314
N-(3-anilinophenyl)-3-nitrobenzamide
CID 78799022
4-nitro-N-[4-[1-[4-[(4-nitrobenzoyl)amino]phenyl]-1-phenylethyl]phenyl]benzamide
CID 5091426
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
4-(4-nitrophenoxy)-N-phenylbenzamide
CID 2977930
4-benzamido-N-(2-methoxy-4-nitrophenyl)benzamide
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4-(4-nitroanilino)benzamide
CID 11265357

Frequently Asked Questions

What is the IUPAC name of 6-nitro-4-[4-(phenylcarbamoyl)anilino]cinnoline-3-carboxamide?
The IUPAC name of 6-nitro-4-[4-(phenylcarbamoyl)anilino]cinnoline-3-carboxamide (CID 11962985) is 6-nitro-4-[4-(phenylcarbamoyl)anilino]cinnoline-3-carboxamide.
What is the SMILES notation for 6-nitro-4-[4-(phenylcarbamoyl)anilino]cinnoline-3-carboxamide?
The canonical SMILES for 6-nitro-4-[4-(phenylcarbamoyl)anilino]cinnoline-3-carboxamide is NC(=O)c1nnc2ccc([N+](=O)[O-])cc2c1Nc1ccc(C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 6-nitro-4-[4-(phenylcarbamoyl)anilino]cinnoline-3-carboxamide?
The InChIKey is GCEUGFLYSDPONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O4/c23-21(29)20-19(17-12-16(28(31)32)10-11-18(17)26-27-20)24-15-8-6-13(7-9-15)22(30)25-14-4-2-1-3-5-14/h1-12H,(H2,23,29)(H,24,26)(H,25,30).
What are the key properties of 6-nitro-4-[4-(phenylcarbamoyl)anilino]cinnoline-3-carboxamide?
6-nitro-4-[4-(phenylcarbamoyl)anilino]cinnoline-3-carboxamide has a molecular weight of 428.41 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-4-[4-(phenylcarbamoyl)anilino]cinnoline-3-carboxamide is sourced from PubChem (CID 11962985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).